CAS号:128988-55-6-- - Maohuoside A-科华智慧

1. 主信息

英文名:	Maohuoside A
中文名:	-
CAS编号:	128988-55-6
化学分子式：	C₂₇H₃₂O₁₂
化学分子量：	548.5 g/mol
SMILES：	CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	-
结构类型：	黄酮醇类
其它名称或标识：	3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one maohuoside A

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2240	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 71 74 0 1 0 0 0 0 0999 V2000 3.4601 -0.0922 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.5176 1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -1.3768 0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 -0.8615 -1.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 0.4779 2.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 0.1554 -3.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.4159 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -3.7548 0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 4.5289 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 4.3893 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 2.9790 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 -2.3669 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 -0.4230 0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6968 -0.9341 -0.9983 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9544 -0.2503 1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5337 -0.0972 -1.5362 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8198 0.5223 0.6415 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9922 -0.6594 -2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 1.1597 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 0.4705 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 -0.9901 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.8619 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -3.3818 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.1463 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 2.5218 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 2.5061 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.2000 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -3.7968 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -4.1290 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 3.1954 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.0570 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 2.3646 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 0.1594 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -0.5217 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -0.0091 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.3706 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 -0.8581 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4345 -1.5388 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3225 -2.4930 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 0.5172 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.9889 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.2279 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 0.9411 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 1.5575 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -1.6771 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 -0.6660 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -1.2102 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -1.2452 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -1.6277 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -1.5909 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 -1.4738 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 0.0720 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 1.3498 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 3.0728 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -3.4067 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -3.4605 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -4.8877 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -3.8910 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -3.8775 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -5.2129 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 0.1552 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -3.4202 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 4.8919 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -0.4011 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 0.5151 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 2.3302 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -1.8983 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7711 -0.9426 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1320 -3.1894 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7630 -2.9310 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7907 -1.5401 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 14 1 0 0 0 0 4 52 1 0 0 0 0 5 15 1 0 0 0 0 5 53 1 0 0 0 0 6 18 1 0 0 0 0 6 61 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 27 1 0 0 0 0 9 63 1 0 0 0 0 10 30 2 0 0 0 0 11 32 1 0 0 0 0 11 66 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H32O12/c1-27(2,35)9-8-14-16(37-26-23(34)21(32)19(30)17(11-28)38-26)10-15(29)18-20(31)22(33)24(39-25(14)18)12-4-6-13(36-3)7-5-12/h4-7,10,17,19,21,23,26,28-30,32-35H,8-9,11H2,1-3H3/t17-,19-,21+,23-,26-/m1/s1

4.3 InChlKey

KKZRHUJZVYWXFJ-RGLOOMPQSA-N

4.4 Canonical SMILES

CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.32907e-15 3 0 0
M  V30 2 C -0.866025 2.5 0 0
M  V30 3 C -1.36603 1.63397 0 0
M  V30 4 C -1.73205 3 0 0
M  V30 5 C -2.59808 2.5 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -1.73205 1 0 0
M  V30 8 C -1.73205 -3.55271e-15 0 0
M  V30 9 C -2.59808 -0.5 0 0
M  V30 10 C -3.4641 -6.66134e-15 0 0
M  V30 11 C -3.4641 1 0 0
M  V30 12 O -4.33013 1.5 0 0
M  V30 13 C -5.19615 1 0 0
M  V30 14 C -5.19615 -8.43769e-15 0 0
M  V30 15 C -4.33013 -0.5 0 0
M  V30 16 O -4.33013 -1.5 0 0
M  V30 17 O -6.06218 -0.5 0 0
M  V30 18 C -6.06218 1.5 0 0
M  V30 19 C -6.9282 1 0 0
M  V30 20 C -7.79423 1.5 0 0
M  V30 21 C -7.79423 2.5 0 0
M  V30 22 C -6.9282 3 0 0
M  V30 23 C -6.06218 2.5 0 0
M  V30 24 O -8.66025 3 0 0
M  V30 25 C -8.66025 4 0 0
M  V30 26 O -2.59808 -1.5 0 0
M  V30 27 O -0.866025 1.5 0 0
M  V30 28 C -2.55351e-15 1 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 1.73205 1 0 0
M  V30 31 C 1.73205 4.996e-15 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 O 0 -0 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 O 1.73205 -2 0 0
M  V30 36 O 2.59808 -0.5 0 0
M  V30 37 O 2.59808 1.5 0 0
M  V30 38 O 0.866025 2.5 0 0
M  V30 39 O -0.366025 1.63397 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 39
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 7 27
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 26
M  V30 14 1 10 15
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 18
M  V30 20 1 14 15
M  V30 21 1 14 17
M  V30 22 2 15 16
M  V30 23 1 18 23
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 1 24 25
M  V30 31 1 27 28
M  V30 32 1 28 33
M  V30 33 1 28 29
M  V30 34 1 29 30
M  V30 35 1 29 38
M  V30 36 1 30 31
M  V30 37 1 30 37
M  V30 38 1 31 32
M  V30 39 1 31 36
M  V30 40 1 32 33
M  V30 41 1 32 34
M  V30 42 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型